MassBank Record: FIO00101



 Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00101
RECORD_TITLE: Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.03.19)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB037_Ginsenoside-Rb2_pos_20eV_000003.txt

CH$NAME: Ginsenoside-Rb2 CH$COMPOUND_CLASS: Natural Product; Terpenoid CH$FORMULA: C53H90O22 CH$EXACT_MASS: 1078.59237 CH$SMILES: CC(C)(C1OC(O7)C(OC(C8O)OC(CO)C(C8O)O)C(C(C7CO)O)O)C(C2)C(C(C6)C(C(C(C6O)3)(CCC3C(CCC=C(C)C)(C)OC(O4)C(C(C(C4COC(O5)C(C(O)C(O)C5)O)O)O)O)C)(C)C2)(C)CC1 CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 CH$LINK: CAS 11021-13-9 CH$LINK: CHEMSPIDER 382455 CH$LINK: PUBCHEM 432450
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 457.155300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a6r-0022902100-6fc097296ea9e7dddd6d PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 259.081000 930.000000 41 277.091500 380.000000 17 289.092100 229.000000 10 295.102300 12007.000000 529 296.105500 1407.000000 62 297.107000 307.000000 14 313.112900 2622.000000 116 314.116100 386.000000 17 325.112700 11703.000000 516 326.116500 1532.000000 67 327.117600 349.000000 15 343.122000 290.000000 13 369.315300 365.000000 16 407.367000 6971.000000 307 408.370600 2067.000000 91 409.377600 585.000000 26 421.134100 852.000000 38 425.377700 11164.000000 492 426.381200 3223.000000 142 427.144400 1592.000000 70 427.385300 601.000000 26 428.148600 251.000000 11 439.144000 493.000000 22 443.388400 2756.000000 121 444.391500 849.000000 37 445.155300 361.000000 16 457.155300 22674.000000 999 458.159100 3949.000000 174 459.160600 1012.000000 45 475.165900 3493.000000 154 476.169200 732.000000 32 487.165700 5188.000000 229 488.169100 1077.000000 47 489.171900 269.000000 12 557.420600 469.000000 21 569.420000 501.000000 22 575.430700 807.000000 36 576.434000 307.000000 14 583.187300 273.000000 12 587.430800 2251.000000 99 588.434300 1049.000000 46 589.197300 747.000000 33 605.441700 2749.000000 121 606.445500 1026.000000 45 607.208600 703.000000 31 619.208300 8670.000000 382 620.211700 1941.000000 86 621.214500 646.000000 28 637.218200 2453.000000 108 638.222700 594.000000 26 649.218300 635.000000 28 719.473100 880.000000 39 720.477500 342.000000 15 737.483300 1599.000000 70 738.486400 709.000000 31 749.483400 2197.000000 97 750.486800 950.000000 42 751.490600 293.000000 13 755.494200 1585.000000 70 756.498500 739.000000 33 767.493700 3281.000000 145 768.497900 1344.000000 59 769.500200 487.000000 21 881.526400 637.000000 28 882.529500 308.000000 14 899.536100 1416.000000 62 900.541000 698.000000 31 901.541900 233.000000 10 929.547900 519.000000 23 930.551900 231.000000 10 1061.589400 417.000000 18 1062.589900 281.000000 12 1209.873700 373.000000 16 1210.880800 229.000000 10 //